Editing TeraChem (section)

==How to submit an input ==

'''To access the old machines, 4GPUs:'''

 ssh username@10.3.1.200

To submit a job:

 qs tchem150 inputfile.in

for older versions:
 qs tchem1 inputfile.in
 qs tchem145 inputfile.in

From October 2012, the qs sends the jobs in parallel to the two GPUs available, no need to specify it in the input file. If for some reason you wish to run calcs on a single GPU you must state it in the TeraChem input file (GPU 1 0 for the new GPU or GPU 1 1 for the old one).

At the moment there is a limit of 5 jobs per user in the queue.

'''To access the new machines, 8 CPUS:'''

They are installed in kimik2, on the kimik2171. The machine has 12 cores, 8 CPUs and a memory of 128 MB (for this reason the queue is called c12m128gpu8.q).

To submit the calculations use

 qs tchem15.gpu8 nameinput.in

To see the queue:

 qstat -f -q c12m128gpu8.q

ATTENTION: To save space in the disk, only the name.out and the name.optim.xyz are saved in your home directory (the name.out while the calculation is running and the name.optim.xyz when the calculation finishes). If you wish to get other files apart from these two you will have to generate the name.in.sub, edit it and submit it again with  "qsub name.in.sub".

To generate the name.in.sub and do not sumnit the job you can use the "qs tchem15.gpu8 0 nameinput.in".